Computational Materials Science Lee June Gunn
Computational Materials Science Lee June Gunn This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD)…
Specifikacia Computational Materials Science Lee June Gunn
Computational Materials Science Lee June Gunn
This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods.
New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA. It discusses methods once considered too expensive but that are now cost-effective.
Computational Materials Science